Bromal - ≥96%(GC) , CAS No.115-17-3

CAS: 115-17-3 Cat. No.: B151878 Molecular Weight: 280.74 Beilstein Registry Number: 1098610 EC Number: 204-067-9

GRADE & PURITY ≥96%(GC)

Synonyms

DTXCID901667 | EN300-19767 | 2,2,2-Tribromoacetaldehyde | AKOS009031566 | CAS-115-17-3 | NSC66406 | NSC-66406 | InChI=1/C2HBr3O/c3-2(4,5)1-6/h1 | D92328 | BROMAL [MI] | W2WDI7648E | Acetaldehyde, 2,2,2-tribromo- | Bromal | Tox21_200535 | UNII-W2WDI7648E |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

DTXCID901667 | EN300-19767 | 2, 2, 2-Tribromoacetaldehyde | AKOS009031566 | CAS-115-17-3 | NSC66406 | NSC-66406 | InChI=1/C2HBr3O/c3-2(4, 5)1-6/h1 | D92328 | BROMAL [MI] | W2WDI7648E | Acetaldehyde, 2, 2, 2-tribromo- | Bromal | Tox21_200535 | UNII-W2WDI7648E |

Specifications & Purity

≥96%(GC)

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504751636
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751636
• Canonical Smiles: C(=O)C(Br)(Br)Br
• IUPAC Name: 2,2,2-tribromoacetaldehyde
• InChIKey: YTGSYRVSBPFKMQ-UHFFFAOYSA-N
• INCHI: 1S/C2HBr3O/c3-2(4,5)1-6/h1H
• Isomeric SMILES: C(=O)C(Br)(Br)Br
• WGK Germany: 3
• RTECS: AB3237500
• UN Number: 2927
• Packing Group: I
• Molecular Weight: 280.74
• Beilstein: 1098610
• Reaxy-Rn: 1098614
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098614&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organobromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organobromides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organobromides
• Alternative Parents: Organic oxides Hydrocarbon derivatives Alkyl bromides Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Carbonyl group - Alkyl halide - Alkyl bromide - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organobromides. These are compounds containing a chemical bond between a carbon atom and a bromine atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water; Soluble in Ether,Alcohol,Acetone
• Sensitivity: Light & Air sensitiv
• Refractive Index: 1.584
• Flash Point(°F): 149 °F
• Flash Point(°C): 65°C(lit.)
• Boil Point(°C): 174°C(lit.)
• Molecular Weight: 280.740 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 279.756 Da
• Monoisotopic Mass: 277.758 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 54.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jie Yang, Yandi Tang, Huimei Pan, Wei Ma, Wang Luo, Baiyang Chen, Yinan Bu.  (2022)  Precipitating halides by silver carbonate: A facile pretreatment method to enable total organic halogen analysis in water.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2022.122461]